6-bromo-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-(1,1-dioxothiolan-2-yl)oxyisoindol-1-one

C24H19BrCl2N2O4S — CID 172808893

About 6-bromo-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-(1,1-dioxothiolan-2-yl)oxyisoindol-1-one

6-bromo-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-(1,1-dioxothiolan-2-yl)oxyisoindol-1-one (PubChem CID 172808893) has the molecular formula C24H19BrCl2N2O4S and a molecular weight of 582.30 g/mol. Its IUPAC name is 6-bromo-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-(1,1-dioxothiolan-2-yl)oxyisoindol-1-one.

Molecular Properties

• Compound Name: 6-bromo-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-(1,1-dioxothiolan-2-yl)oxyisoindol-1-one
• PubChem CID: 172808893
• Molecular Formula: C24H19BrCl2N2O4S
• Molecular Weight: 582.30 g/mol
• Exact Mass: 579.96
• IUPAC Name: 6-bromo-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-(1,1-dioxothiolan-2-yl)oxyisoindol-1-one
• SMILES: O=C1c2cc(Br)ccc2C(OC2CCCS2(=O)=O)(c2ccc(Cl)cc2)N1Cc1ccc(Cl)cn1
• InChI: InChI=1S/C24H19BrCl2N2O4S/c25-16-5-10-21-20(12-16)23(30)29(14-19-9-8-18(27)13-28-19)24(21,15-3-6-17(26)7-4-15)33-22-2-1-11-34(22,31)32/h3-10,12-13,22H,1-2,11,14H2
• InChIKey: RWWGBIQIXHNHBC-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 76.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.30
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-bromo-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-(1,1-dioxothiolan-2-yl)oxyisoindol-1-one?

The IUPAC name of 6-bromo-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-(1,1-dioxothiolan-2-yl)oxyisoindol-1-one (CID 172808893) is 6-bromo-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-(1,1-dioxothiolan-2-yl)oxyisoindol-1-one.

What is the SMILES notation for 6-bromo-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-(1,1-dioxothiolan-2-yl)oxyisoindol-1-one?

The canonical SMILES for 6-bromo-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-(1,1-dioxothiolan-2-yl)oxyisoindol-1-one is O=C1c2cc(Br)ccc2C(OC2CCCS2(=O)=O)(c2ccc(Cl)cc2)N1Cc1ccc(Cl)cn1.

What is the InChIKey of 6-bromo-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-(1,1-dioxothiolan-2-yl)oxyisoindol-1-one?

The InChIKey is RWWGBIQIXHNHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19BrCl2N2O4S/c25-16-5-10-21-20(12-16)23(30)29(14-19-9-8-18(27)13-28-19)24(21,15-3-6-17(26)7-4-15)33-22-2-1-11-34(22,31)32/h3-10,12-13,22H,1-2,11,14H2.

What are the key properties of 6-bromo-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-(1,1-dioxothiolan-2-yl)oxyisoindol-1-one?

6-bromo-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-(1,1-dioxothiolan-2-yl)oxyisoindol-1-one has a molecular weight of 582.30 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-3-(4-chlorophenyl)-2-[(5-chloro-2-pyridinyl)methyl]-3-(1,1-dioxothiolan-2-yl)oxyisoindol-1-one is sourced from PubChem (CID 172808893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).